GENERAL INFO

Title: 000088935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 F 2 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -522.343282060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4100 4.1324 -0.0002 5.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4047 -52.5285 -56.2332 1.8387 0.0010 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -522.343296876 Eh
Zero-point correction 0.080593 Eh
Thermal correction to Energy 0.088608 Eh
Thermal correction to Enthalpy 0.089552 Eh
Thermal correction to Gibbs Free Energy 0.047519 Eh
Sum of electronic and zero-point Energies -522.262704 Eh
Sum of electronic and thermal Energies -522.254689 Eh
Sum of electronic and thermal Enthalpies -522.253745 Eh
Sum of electronic and thermal Free Energies -522.295778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2886 4.2297 0.0002 5.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0969 -51.9360 -56.2334 -1.2420 0.0011 0.0001

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